(3R,7S)-7-[(R)-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylphenyl]-hydroxymethyl]-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol

C22H22F4O6 — CID 153392084

IUPAC(3R,7S)-7-[(R)-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylphenyl]-hydroxymethyl]-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol
SMILESCc1cc(-c2ccc(C(F)(F)F)c(F)c2)ccc1[C@@H](O)[C@H]1OC2(O)C(CO)[C@@H](O)C(O)C12
InChIInChI=1S/C22H22F4O6/c1-9-6-10(11-3-5-13(15(23)7-11)22(24,25)26)2-4-12(9)17(28)20-16-19(30)18(29)14(8-27)21(16,31)32-20/h2-7,14,16-20,27-31H,8H2,1H3/t14?,16?,17-,18-,19?,20+,21?/m1/s1
InChIKeyGXEHSSYPAPYVCD-XSYCJWBRSA-N
MW458.40 g/mol
LogP1.90
Rot. Bonds4

About (3R,7S)-7-[(R)-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylphenyl]-hydroxymethyl]-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol

(3R,7S)-7-[(R)-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylphenyl]-hydroxymethyl]-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol (PubChem CID 153392084) has the molecular formula C22H22F4O6 and a molecular weight of 458.40 g/mol. Its IUPAC name is (3R,7S)-7-[(R)-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylphenyl]-hydroxymethyl]-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol.

Molecular Properties

Compound Name(3R,7S)-7-[(R)-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylphenyl]-hydroxymethyl]-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol
PubChem CID153392084
Molecular FormulaC22H22F4O6
Molecular Weight458.40 g/mol
Exact Mass458.14
IUPAC Name(3R,7S)-7-[(R)-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylphenyl]-hydroxymethyl]-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol
SMILESCc1cc(-c2ccc(C(F)(F)F)c(F)c2)ccc1[C@@H](O)[C@H]1OC2(O)C(CO)[C@@H](O)C(O)C12
InChIInChI=1S/C22H22F4O6/c1-9-6-10(11-3-5-13(15(23)7-11)22(24,25)26)2-4-12(9)17(28)20-16-19(30)18(29)14(8-27)21(16,31)32-20/h2-7,14,16-20,27-31H,8H2,1H3/t14?,16?,17-,18-,19?,20+,21?/m1/s1
InChIKeyGXEHSSYPAPYVCD-XSYCJWBRSA-N
XLogP1.90
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 51.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (3R,7S)-7-[(R)-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylphenyl]-hydroxymethyl]-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,7S)-7-[(R)-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylphenyl]-hydroxymethyl]-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol?
The IUPAC name of (3R,7S)-7-[(R)-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylphenyl]-hydroxymethyl]-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol (CID 153392084) is (3R,7S)-7-[(R)-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylphenyl]-hydroxymethyl]-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol.
What is the SMILES notation for (3R,7S)-7-[(R)-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylphenyl]-hydroxymethyl]-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol?
The canonical SMILES for (3R,7S)-7-[(R)-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylphenyl]-hydroxymethyl]-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol is Cc1cc(-c2ccc(C(F)(F)F)c(F)c2)ccc1[C@@H](O)[C@H]1OC2(O)C(CO)[C@@H](O)C(O)C12.
What is the InChIKey of (3R,7S)-7-[(R)-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylphenyl]-hydroxymethyl]-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol?
The InChIKey is GXEHSSYPAPYVCD-XSYCJWBRSA-N. The full InChI is InChI=1S/C22H22F4O6/c1-9-6-10(11-3-5-13(15(23)7-11)22(24,25)26)2-4-12(9)17(28)20-16-19(30)18(29)14(8-27)21(16,31)32-20/h2-7,14,16-20,27-31H,8H2,1H3/t14?,16?,17-,18-,19?,20+,21?/m1/s1.
What are the key properties of (3R,7S)-7-[(R)-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylphenyl]-hydroxymethyl]-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol?
(3R,7S)-7-[(R)-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylphenyl]-hydroxymethyl]-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol has a molecular weight of 458.40 g/mol, XLogP of 1.90, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S)-7-[(R)-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylphenyl]-hydroxymethyl]-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol is sourced from PubChem (CID 153392084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).